[ase-users] Cutting (110) surface for gamma alumina

[Glen Jenness]

Hieu,
What error message are you getting (if any)?

It should be noted (I had a colleague point this out to me), that the unit
cell given by Digne et al. is rotated such that the (110) surface they
describe in their paper is generated by taking their unit cell and cleaving
it along either the (1,0,0) or (0,1,0) surface (see Figure 4 of their 2004
J. Catal. paper).

That should reproduce the surfaces given in the 2nd paper!

Glen


On Wed, Mar 26, 2014 at 4:03 PM, Hieu Doan <hieu.a.doan at gmail.com> wrote:

> Hi,
> I have been trying to create the (110) surface from bulk gamma Al2O3 by
> using both the surface and cut functions in ase, however, none of the
> attempts was successful so far. Here is my script:
> from ase.lattice.spacegroup import crystal
> from ase.visualize import view
> from ase.lattice.surface import surface
> from ase import Atoms
> from ase.utils.geometry import cut
> import numpy as np
> # Calculated values
> a = 5.577
> b = 8.401
> c = 8.069
> beta = 90.535
>
> gAl2O3 = crystal(['Al','Al','Al',
>                  'Al','Al','Al',
>                  'O','O','O','O',
>                  'O','O','O','O'],
>
> basis=[(0.377,3./4.,0.126),(0.868,1./4.,0.498),(0.875,3./4.,0.125),(0.615,3./4.,0.745),(0.367,0.075,0.612),(0.116,0.579,0.862),(0.881,3./4.,0.874),(0.614,1./4.,0.640),(0.364,3./4.,0.889),(0.132,1./4.,0.627),(0.889,0.406,0.899),(0.605,0.917,0.614),(0.357,0.406,0.853),(0.138,0.916,0.637)],
>                  spacegroup=11,
>                  cellpar=[a, b, c, 90, beta, 90])
> #gAl2O3_110 = cut(gAl2O3,a=(0,0,1), b=(1,-1,0), c=(1,1,0),origo=(0.,0.,0))
> # nlayers=9)
> gAl2O3_110 = surface(gAl2O3, (1, 1, 0), 1)
> view(gAl2O3_110)
>
> The bulk structure was built based on this paper:
>  Digne, M. 2004 Use of DFT to achieve a rational understanding of
> acid-basic properties of γ-alumina surfaces. *J. Catal.* *226*, 54–68.
> (doi:10.1016/j.jcat.2004.04.020)
>
> The top and side view of this surface can be seen clearly in this paper:
> Wang, H., Chen, L., Lv, Y. & Ren, R. 2014 H2 dissociation on γ-Al2O3
> supported Cu/Pd atoms: A DFT investigation. *Appl. Surf. Sci.* *290*,
> 154–160. (doi:10.1016/j.apsusc.2013.11.019)
>
> Any input would be greatly appreciated!
> Hieu
>
> ---------------------------------------------------------------------------------------------------
> Hieu A. Doan, Graduate Research Assistant
> Department of Chemical and Biomolecular Engineering
> University of Houston
> A Carnegie-designated Tier One public research university
> 832-434-4703
> hadoan at uh.edu
>
>
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>



-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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